acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate

C19H21N5O6 — CID 136500306

IUPACacetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
SMILESCC(=O)O.CCOC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C17H17N5O4.C2H4O2/c1-2-26-17(25)11-3-5-12(6-4-11)21-13(23)7-8-22-10-20-14-15(22)18-9-19-16(14)24;1-2(3)4/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H,18,19,24);1H3,(H,3,4)
InChIKeyZXIUFHPKNYBZBG-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.42
Rot. Bonds6

About acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate

acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate (PubChem CID 136500306) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameacetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
PubChem CID136500306
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Nameacetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
SMILESCC(=O)O.CCOC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C17H17N5O4.C2H4O2/c1-2-26-17(25)11-3-5-12(6-4-11)21-13(23)7-8-22-10-20-14-15(22)18-9-19-16(14)24;1-2(3)4/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H,18,19,24);1H3,(H,3,4)
InChIKeyZXIUFHPKNYBZBG-UHFFFAOYSA-N
XLogP1.42
TPSA156.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(dimethylamino)propan-2-yl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate;hydrochloride
CID 139887211
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
CID 53064133
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
CID 50759204
N-(4-acetylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647940
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate?
The IUPAC name of acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate (CID 136500306) is acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate.
What is the SMILES notation for acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate?
The canonical SMILES for acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate is CC(=O)O.CCOC(=O)c1ccc(NC(=O)CCn2cnc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate?
The InChIKey is ZXIUFHPKNYBZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4.C2H4O2/c1-2-26-17(25)11-3-5-12(6-4-11)21-13(23)7-8-22-10-20-14-15(22)18-9-19-16(14)24;1-2(3)4/h3-6,9-10H,2,7-8H2,1H3,(H,21,23)(H,18,19,24);1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate?
acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate has a molecular weight of 415.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate is sourced from PubChem (CID 136500306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).